Comparison of experimental and theoretical spectral groups, electronic properties, topological, and molecular docking investigations of 1-N-Cbz-piperidine-4-carboxylic acid- Potential Cancer drug

Janani, S.; Rajagopal, Hemamalini; Sakthivel, S.; Kadaikunnan, Shine; Abbas, Ghulam; Muthu, S.

doi:10.1016/j.molstruc.2023.135832

Cited by 14 publications

(1 citation statement)

References 33 publications

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“…This characteristic aligns with the molecule’s elevated electrophilicity index, indicating that it not only attracts electrons strongly but also actively engages in electrophilic reactions, portraying a dynamic reactivity profile. The combination of a higher global electronegativity, electrophilicity index, and lower chemical hardness collectively suggests that the molecule is predisposed to engaging in chemical reactions, particularly those involving electron transfer, while exhibiting stability in its electronic structure. − …”

Section: Resultsmentioning

confidence: 99%

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Azzouzi,

Azougagh,

Ouchaoui

et al. 2023

ACS Omega

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In this study, (E)-2-phenyl-N-(thiophen-2ylmethylene)imidazo[1,2-a]pyrimidin-3-amine (3) is synthesized, and detailed spectral characterizations using 1 H NMR, 13 C NMR, mass, and Fourier transform infrared (FT-IR) spectroscopy were performed. The optimized geometry was computed using the density functional theory method at the B3LYP/6-311++G(d,p) basis set. The theoretical FT-IR and NMR ( 1 H and 13 C) analysis are agreed to validate the structural assignment made for (3). Frontier molecular orbitals, molecular electrostatic potential, Mulliken atomic charge, electron localization function, localized orbital locator, natural bond orbital, nonlinear optical, Fukui functions, and quantum theory of atoms in molecules analyses are undertaken and meticulously interpreted, providing profound insights into the molecular nature and behaviors. In addition, ADMET and drug-likeness studies were carried out and investigated. Furthermore, molecular docking and molecular dynamics simulations have been studied, indicating that this is an ideal molecule to develop as a potential vascular endothelial growth factor receptor-2 inhibitor.

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Section: Resultsmentioning

confidence: 99%

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Azzouzi,

Azougagh,

Ouchaoui

et al. 2023

ACS Omega

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DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5‐Trimethyl‐1,3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent

kumar,

Karthik,

Sumathi

et al. 2024

Int J of Quantum Chemistry

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The 2,2,5‐trimethyl‐1,3‐dioxane‐5‐carboxylic acid (TDCA) using both theoretical and experimental methods have been studied. The sample has been subjected to XRD, FTIR, FT‐Raman, (C13 and H1) NMR, and UV–vis spectrum analysis. Then, theoretical calculations have been performed at the DFT/B3LYP/6‐311++G(d,p) higher based scale. The theoretical and experimental geometrical parameters and frequencies have been compared well. Theoretical and experimental NMR chemical shifts have been determined. Absorption wavelengths of UV–Vis spectrum were experimentally measured and compared with TD‐DFT predictions. Detailed explanations have been given for frontier molecular orbitals, low density gradient, distribution of Mulliken charges, molecular electrostatic potential (MEP), RDG, localized orbital location, and electron localized activities. Based on the studied 2D image of the Hirschfield surfaces, H···H (65.6%) and O···H/H···O (33.6%) are found as the controlling interactions. A high binding affinity of −6.5 Kcal/mol has been calculated against 4OAR protein. These theoretical findings of the molecule may be used as an anticancer drug candidate, which helps to explain the structural stability, reactivity and anticancer potential of TDCA. High drug affinity for the TDCA has been detected by in silico ADMET prediction.

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Quantum mechanical approaches and molecular docking studies of platinum based anticancer drugs Satraplatin and picoplatin structures

Sahadevan,

Subramanian,

Sundaram

2024

Biochemical and Biophysical Research Communications

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Comparison of experimental and theoretical spectral groups, electronic properties, topological, and molecular docking investigations of 1-N-Cbz-piperidine-4-carboxylic acid- Potential Cancer drug

Cited by 14 publications

References 33 publications

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5‐Trimethyl‐1,3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent

Quantum mechanical approaches and molecular docking studies of platinum based anticancer drugs Satraplatin and picoplatin structures

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